3-[(3-Bromo-4-methoxyphenyl)sulfamoyl]benzoic acid , CAS No.568551-62-2

CAS: 568551-62-2 Cat. No.: B976143 Molecular Weight: 386.220

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O)Br
• IUPAC Name: 3-[(3-bromo-4-methoxyphenyl)sulfamoyl]benzoic acid
• InChIKey: MRDCGNWZIAKLBP-UHFFFAOYSA-N
• INCHI: 1S/C14H12BrNO5S/c1-21-13-6-5-10(8-12(13)15)16-22(19,20)11-4-2-3-9(7-11)14(17)18/h2-8,16H,1H3,(H,17,18)
• Molecular Weight: 386.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Methoxyanilines Benzoic acids Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Benzenesulfonamide - Benzoic acid - Benzoic acid or derivatives - Methoxyaniline - Benzenesulfonyl group - Methoxybenzene - Phenol ether - Phenoxy compound - Benzoyl - Anisole - Bromobenzene - Halobenzene - Alkyl aryl ether - Organosulfonic acid amide - Aryl halide - Aryl bromide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 386.220 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 384.962 Da
• Monoisotopic Mass: 384.962 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 492.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1